(4aS,8aR)-6-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 708666
• Molecular Formular: C16H26N4O3S
• Molecular Mass: 354.46764
• Monoisotopic Mass: 354.17256171
• SMILES: S(=O)(=O)(c1cn(nc1)CC)N1C[C@H]2[C@H](N(C(=O)CC2)CCC)CC1
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)S(=O)(=O)c1cnn(c1)CC
• InChI: InChI=1S/C16H26N4O3S/c1-3-8-20-15-7-9-19(11-13(15)5-6-16(20)21)24(22,23)14-10-17-18(4-2)12-14/h10,12-13,15H,3-9,11H2,1-2H3/t13-,15+/m0/s1
• InChIKey: ATOROAUIEGXKKG-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(1-ethylpyrazol-4-ylsulfonyl)-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-1-propyloctahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.2158894
• LogD (pH = 7.4): 0.21589234
• Log P: 0.21589239
• Molar Refractivity: 103.2963 cm^3
• Polarizability: 36.09494 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.6
• LOG S: -3.15
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 4